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Volumn 100, Issue 11, 1996, Pages 4400-4407

Refinement of nonbonding interaction parameters for carbon dioxide on the basis of the pair potentials obtained by mp2/6-311+g(2df)-level ab initio molecular orbital calculations

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EID: 0000913035     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952275k     Document Type: Article
Times cited : (41)

References (70)
  • 53
    • 85033061651 scopus 로고    scopus 로고
    • note
    • Similar basis set effects on the calculated intermolecular interaction potentials have been observed in the calculations of hydrocarbon molecules.
  • 54
    • 85033056849 scopus 로고    scopus 로고
    • note
    • The orientation C dimer is not the most stable dimer. Recently reported experiments show that a slipped parallel structure (Cu) is the most stable.20"22 We optimized the geometry of the Cy, structure at the MP2/ 6-31 lG(3d) level. The calculated intermolecular interaction energy of this geometry with the BSSE correction is -1.09 kcal/mol, which is larger than the calculated potential depth of the dimer C at the same level. This calculation shows that the Cu orientation is more stable than the Civ orientation (dimer C). Recently, Eggenberger reported the geometry optimization of the Cy, and Ci., dimers at the MP2/5s4p2d level.27 The calculated intermolecular interaction energies of these dimers with the BSSE correction are -1.00 and -0.92 kcal/mol, respectively. Their interaction energies are slightly smaller than our values.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.